1-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 762550
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(cc1O)CN1CCN(C(=O)C)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-8-13(2)18-16(9-12)17(23)10-15(19-18)11-20-4-6-21(7-5-20)14(3)22/h8-10H,4-7,11H2,1-3H3,(H,19,23)
• InChIKey: DVALVMAZIVZMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6631976
• LogD (pH = 7.4): 1.9455571
• Log P: 1.9510605
• 摩尔折射率: 90.3844 cm^3
• 极化性: 35.975536 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.46
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2